PubChemLite - Schembl2891432 (C28H31FN4O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)C(=C2C(=O)N(CC(N2C1=O)CCN3CCC4=CC=CC=C4C3)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C28H31FN4O4/c1-18(2)32-27(36)25(34)24-26(35)31(15-19-7-9-22(29)10-8-19)17-23(33(24)28(32)37)12-14-30-13-11-20-5-3-4-6-21(20)16-30/h3-10,18,23,34H,11-17H2,1-2H3

InChIKey

GWXUVJQXXGVPIB-UHFFFAOYSA-N

Compound name

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	507.24022	230.2
[M+Na]+	529.22216	237.1
[M-H]-	505.22566	232.8
[M+NH4]+	524.26676	231.8
[M+K]+	545.19610	228.6
[M+H-H2O]+	489.23020	215.1
[M+HCOO]-	551.23114	235.7
[M+CH3COO]-	565.24679	234.2
[M+Na-2H]-	527.20761	226.3
[M]+	506.23239	228.0
[M]-	506.23349	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.24022

230.2

[M+Na]+

529.22216

237.1

[M-H]-

505.22566

232.8

[M+NH4]+

524.26676

231.8

[M+K]+

545.19610

228.6

[M+H-H2O]+

489.23020

215.1

[M+HCOO]-

551.23114

235.7

[M+CH3COO]-

565.24679

234.2

[M+Na-2H]-

527.20761

226.3

[M]+

506.23239

228.0

[M]-

506.23349

228.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl2891432

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe